Chemoinformaics analysis of S-Methyl methanesulfinothioate


Molecular Weight 110.203 nRot 1
Heavy Atom Molecular Weight 104.155 nRig 0
Exact Molecular Weight 109.986 nRing 0
Solubility: LogS -0.318 nHRing 0
Solubility: LogP 0.414 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 13.9428
nHD 0 BPOL 10.5772
QED 0.365
Synth 5.595
Natural Product Likeliness -0.263
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.935
HIA 0.023
CACO-2 -4.906
MDCK 0.0000543
BBB 0.933
PPB 0.411047
VDSS 1.022
FU 0.683964
CYP1A2-inh 0.059
CYP1A2-sub 0.858
CYP2c19-inh 0.029
CYP2c19-sub 0.881
CYP2c9-inh 0.019
CYP2c9-sub 0.465
CYP2d6-inh 0.005
CYP2d6-sub 0.676
CYP3a4-inh 0.006
CYP3a4-sub 0.264
CL 8.765
T12 0.767
hERG 0.011
Ames 0.451
ROA 0.886
SkinSen 0.793
Carcinogencity 0.873
EI 0.992
Respiratory 0.955
NR-Aromatase 0.003
Antiviral No
Prediction 0.99